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IFLAB-ZINC04139270

 MMsINC code: MMs02021528
Type: Ionized
Formula: C18H29N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C18H28N2O2S/c1-14(19-18(21)15-6-3-2-4-7-15)17(16-8-5-13-23-16)20-9-11-22-12-10-20/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,19,21)/p+1/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -3.68439  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249282  Sterimol/B1: 2.38031  Sterimol/B2: 3.7989  Sterimol/B3: 7.02268
  Sterimol/B4: 7.572  Sterimol/L: 13.2827 
 
 Surface and Volume Properties
  Accessible surface: 572.651  Positive charged surface: 448.526  Negative charged surface: 124.126  Volume: 345.125
  Hydrophobic surface: 521.471  Hydrophilic surface: 51.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02021527
IFLAB-ZINC04139270